[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate

C26H33FN10O12P2S2 — CID 129202892

About [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate

[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 129202892) has the molecular formula C26H33FN10O12P2S2 and a molecular weight of 822.69 g/mol. Its IUPAC name is [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 129202892
• Molecular Formula: C26H33FN10O12P2S2
• Molecular Weight: 822.69 g/mol
• Exact Mass: 822.12
• IUPAC Name: [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
• SMILES: CSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(=O)(SCOC(=O)OC(C)C)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2O
• InChI: InChI=1S/C26H33FN10O12P2S2/c1-11(2)45-26(39)42-10-53-51(41)44-5-13-18(14(27)24(47-13)36-8-34-15-20(28)30-6-32-22(15)36)48-50(40,52-3)43-4-12-17(38)19(49-51)25(46-12)37-9-35-16-21(29)31-7-33-23(16)37/h6-9,11-14,17-19,24-25,38H,4-5,10H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t12-,13?,14?,17?,18?,19?,24?,25-,50?,51?/m1/s1
• InChIKey: VJSDPIYSKWLFMG-PWQYTCIISA-N
• XLogP: 2.97
• TPSA: 284.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.69
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?

The IUPAC name of [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate (CID 129202892) is [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate.

What is the SMILES notation for [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?

The canonical SMILES for [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate is CSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(=O)(SCOC(=O)OC(C)C)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2O.

What is the InChIKey of [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?

The InChIKey is VJSDPIYSKWLFMG-PWQYTCIISA-N. The full InChI is InChI=1S/C26H33FN10O12P2S2/c1-11(2)45-26(39)42-10-53-51(41)44-5-13-18(14(27)24(47-13)36-8-34-15-20(28)30-6-32-22(15)36)48-50(40,52-3)43-4-12-17(38)19(49-51)25(46-12)37-9-35-16-21(29)31-7-33-23(16)37/h6-9,11-14,17-19,24-25,38H,4-5,10H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t12-,13?,14?,17?,18?,19?,24?,25-,50?,51?/m1/s1.

What are the key properties of [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?

[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 822.69 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 129202892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).